WebMO Job Summary

75: C2H4Cl3Pt per, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry C2H4Cl3Pt(1-)
Symmetry C2V
RB3LYP Energy -242.815883598 Hartree
ZPE 0.058069 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -242.748822 Hartree
Enthalpy -242.747878 Hartree
Free Energy -242.793613 Hartree
Cv 28.291 cal/mol-K
Entropy 96.257 cal/mol-K
Dipole Moment 5.7428 Debye
Server localhost (2918)
CPU time 77.5 sec

Geometry Sequence Energies

Step Energy  
0 -242.813859219  
1 -242.815626582  
2 -242.815841587  
3 -242.815874872  
4 -242.815883598  
5 -242.815883598  
6 -242.815883598  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.46858 0.04898655589
b 1.14976 0.03835186541
c 0.67688 0.02257828648

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 76.9441 1.9123
2 B1 119.7084 1.8864
3 B2 130.4139 0.0350
4 A1 139.4217 1.0243
5 A2 169.1803 0.0000
6 B2 188.6170 1.4697
7 A1 284.1254 6.5373
8 A1 301.7432 28.4093
9 B2 311.4896 65.1224
10 A1 391.1977 1.6492
11 B1 463.1684 0.9784
12 B2 747.4694 0.0671
13 B2 838.0252 3.0439
14 A2 922.7712 0.0000
15 B1 1020.8225 13.4886
16 A1 1031.0358 14.4226
17 A2 1231.1649 0.0000
18 A1 1246.4152 8.4813
19 B1 1466.4853 12.1681
20 A1 1533.8398 1.9870
21 B1 3155.0479 8.9865
22 A1 3167.6021 2.9013
23 A2 3264.3696 0.0000
24 B2 3288.2647 7.7315
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.